CID 171990402

Cyanopeptolin cp807

Structural Information

Molecular Formula
C40H57N9O9
SMILES
CC1C(C(=O)NC(C(=O)NC2CCC(N(C2=O)C(C(=O)N(C(C(=O)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)OC)C)CC4=CC=CC=C4)O)CCCN=C(N)N)N
InChI
InChI=1S/C40H57N9O9/c1-22(2)33-39(56)58-23(3)32(41)36(53)45-27(12-9-19-44-40(42)43)34(51)46-28-17-18-31(50)49(37(28)54)30(21-24-10-7-6-8-11-24)38(55)48(4)29(35(52)47-33)20-25-13-15-26(57-5)16-14-25/h6-8,10-11,13-16,22-23,27-33,50H,9,12,17-21,41H2,1-5H3,(H,45,53)(H,46,51)(H,47,52)(H4,42,43,44)
InChIKey
QJZDFSLRWORWNH-UHFFFAOYSA-N
Compound name
2-[3-[12-amino-2-benzyl-21-hydroxy-5-[(4-methoxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-15-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

807.4279 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 808.43518 287.4
[M+Na]+ 830.41712 289.8
[M-H]- 806.42062 276.4
[M+NH4]+ 825.46172 284.9
[M+K]+ 846.39106 272.3
[M+H-H2O]+ 790.42516 260.4
[M+HCOO]- 852.42610 285.5
[M+CH3COO]- 866.44175 288.1
[M+Na-2H]- 828.40257 301.1
[M]+ 807.42735 301.2
[M]- 807.42845 301.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.